5-[2-fluoro-6-hydroxy-3-(1-methylpyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

C13H12FN3O3S — CID 168900378

IUPAC5-[2-fluoro-6-hydroxy-3-(1-methylpyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCn1ccc(-c2ccc(O)c(N3CC(=O)NS3=O)c2F)c1
InChIInChI=1S/C13H12FN3O3S/c1-16-5-4-8(6-16)9-2-3-10(18)13(12(9)14)17-7-11(19)15-21(17)20/h2-6,18H,7H2,1H3,(H,15,19)
InChIKeyNXQROCAVFUMCLZ-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.05
Rot. Bonds2

About 5-[2-fluoro-6-hydroxy-3-(1-methylpyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-3-(1-methylpyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900378) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-(1-methylpyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-3-(1-methylpyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900378
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name5-[2-fluoro-6-hydroxy-3-(1-methylpyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCn1ccc(-c2ccc(O)c(N3CC(=O)NS3=O)c2F)c1
InChIInChI=1S/C13H12FN3O3S/c1-16-5-4-8(6-16)9-2-3-10(18)13(12(9)14)17-7-11(19)15-21(17)20/h2-6,18H,7H2,1H3,(H,15,19)
InChIKeyNXQROCAVFUMCLZ-UHFFFAOYSA-N
XLogP1.05
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-(1-methylpyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-3-(1-methylpyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168900378) is 5-[2-fluoro-6-hydroxy-3-(1-methylpyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-3-(1-methylpyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-(1-methylpyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is Cn1ccc(-c2ccc(O)c(N3CC(=O)NS3=O)c2F)c1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-(1-methylpyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is NXQROCAVFUMCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-16-5-4-8(6-16)9-2-3-10(18)13(12(9)14)17-7-11(19)15-21(17)20/h2-6,18H,7H2,1H3,(H,15,19).
What are the key properties of 5-[2-fluoro-6-hydroxy-3-(1-methylpyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-(1-methylpyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 309.32 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-3-(1-methylpyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).